[Pw_forum] pseudopotential generation

[Andrea Ferretti]

dear all,
I'm trying to generate a pseudopotential for Pt using Paolo Giannozzi's
code...
after some work (thanks Paolo) I succeded in generating something that
can at least be tested...
I did many checks on cutoff radii and atomic configurations but when I
used ldb code (in the package) to check KB form I always found that a ghost
appears if I use lloc=2, desappears with lloc=1 and also in this better
case I'm not able to reproduce 7s and 6d atomic eigenvalues (Pt has
a 6s1 6p0 5d9 ground state configuration)....

I report the output of ldb code:
-----------------------------------------------------------------

l_loc is read from PP file, l_loc read on input is ignored!!!
Warning: PPs for 2<l<3 are missing, replaced with l=1
Ecut = 120.0 nsw(l=0)=105, npt=420
lmax=3, lloc = 1
            Orbital energies (Semilocal)      Orbital energies (KB)
6S( 1.00)    -8.3646[Ry] -113.8075[eV]     -8.3646[Ry] -113.8075[eV]
6P( 0.00)    -7.4233[Ry] -100.9997[eV]     -7.4233[Ry] -100.9997[eV]
5D( 0.00)   -10.4429[Ry] -142.0845[eV]    -10.4429[Ry] -142.0845[eV]
7S( 0.00)    -5.2623[Ry]  -71.5982[eV]     -4.6103[Ry]  -62.7262[eV]
7P( 0.00)    -4.8094[Ry]  -65.4356[eV]     -4.8094[Ry]  -65.4356[eV]
6D( 0.00)    -5.3847[Ry]  -73.2629[eV]     -4.7954[Ry]  -65.2453[eV]
5F( 0.00)    -4.4563[Ry]  -60.6318[eV]     -4.4563[Ry]  -60.6318[eV]

-----------------------------------------------------------------------

I'm not experienced with pseudopotential generation, so I 'm wondering if
this behaviour makes the pseudo completely unreliable or can be accepted
after a deep check

any suggestion is appreciated
thanks a lot
andrea

-- 
Andrea Ferretti
INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3)
Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
Via Campi 213/A I-41100 Modena, Italy
Tel:     +39 059 2055283
Fax:     +39 059 367488
E-mail:  ferretti.andrea at unimore.it
URL:     http://www.nanoscience.unimo.it